GENERAL INFO

Title: /DCM/TS_DCM ch3cn-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33491
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4NO
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -208.679089873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5863 -1.9559 0.0003 2.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1201 -26.2252 -28.3234 6.1419 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -208.679089873 Eh
Zero-point correction 0.054257 Eh
Thermal correction to Energy 0.060711 Eh
Thermal correction to Enthalpy 0.061655 Eh
Thermal correction to Gibbs Free Energy 0.024697 Eh
Sum of electronic and zero-point Energies -208.624833 Eh
Sum of electronic and thermal Energies -208.618379 Eh
Sum of electronic and thermal Enthalpies -208.617435 Eh
Sum of electronic and thermal Free Energies -208.654393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5863 -1.9559 0.0003 2.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1201 -26.2252 -28.3234 6.1419 -0.0002 0.0000

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